MMsINC Database Search


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MMsINC code: MMs02010522

Type: Neutral
Formula: C₁₅H₉FN₄S₂

SMILES:

s1cc(nc1Nc1sc2c(n1)c(F)ccc2)-c1cccnc1

InChI:

InChI=1/C15H9FN4S2/c16-10-4-1-5-12-13(10)19-15(22-12)20-14-18-11(8-21-14)9-3-2-6-17-7-9/h1-8H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1322 kcal/mol

Physical Properties
Molecular Weight: 328.395 g/mol	logS: -5.19544	SlogP: 4.6975	Reactive groups: 0

Topological Properties
Globularity: 3.06742e-07	Sterimol/B1: 2.18424	Sterimol/B2: 2.19181	Sterimol/B3: 3.92557
Sterimol/B4: 4.6725	Sterimol/L: 18.2839

Surface and Volume Properties
Accessible surface: 528.074	Positive charged surface: 284.013	Negative charged surface: 244.061	Volume: 278.5
Hydrophobic surface: 445.214	Hydrophilic surface: 82.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.